Our research comprises both general theoretical development and diverse computational applications of molecular quantum mechanics. Work in the Allen group ranges from the solution of chemical problems using computations as a tool of discovery, to the abstract development of theoretical formalisms and mathematical algorithms, to the programming of practical, state-of-the-art computer codes. In principle, the exactness and universal applicability of the Schrödinger/Dirac equation allows all branches of chemistry to be investigated by molecular quantum mechanics. Accordingly, the research in the Allen group spans many areas, with a common theme of rigorous, high accuracy predictions based on definitive wave function methods. The following is an illustrative but not exhaustive list of topics on which papers have been published within the past few years.

Allen, W. D. (2010). Tunneling Control of Chemical Reactions, and Other Applications of Multireference Coupled Cluster Theory. In Molecular Quantum Mechanics: From Methylene to DNA and Beyond. Berkeley, California: University of California, Berkeley.

Allen, W. D. (2010). Tunneling Control of Chemical Reactions, and Other Applications of Multireference Coupled Cluster Theory. In Southeastern Theoretical Chemistry Association (SETCA) Conference. Columbia, South Carolina: SETCA and University of South Carolina.

Simmonett, A., Allen, W. D., & Schaefer, H. (2008). The Enthalpy of Formation and Anharmonic Force Field of Diacetylene. In 8th World Congress of the World Association of Theoretical and Computational Chemists (WATOC). Sydney, Australia: WATOC.

Allen, W. D. (2008). A Hierarchy of Homodesmotic Reactions for Thermochemistry. In 8th World Congress of the World Association of Theoretical and Computational Chemists (WATOC). Sydney, Australia: WATOC.

ALLEN, W. D., & SCHAEFER, H. F. (1987). AN EXAMINATION OF THE 2 1A1 STATES OF FORMALDEHYDE AND KETENE INCLUDING ANALYTIC CONFIGURATION-INTERACTION ENERGY 1ST DERIVATIVES FOR SINGLET EXCITED ELECTRONIC STATES OF THE SAME SYMMETRY AS THE GROUND-STATE. JOURNAL OF CHEMICAL PHYSICS, 87(12), 7076-7095. doi:10.1063/1.453353